3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline

C34H34N2 — CID 59615524

IUPAC3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C34H34N2/c1-33(2,3)28-16-26(17-29(21-28)34(4,5)6)27-19-30(23-12-8-7-9-13-23)36-32(20-27)31-18-24-14-10-11-15-25(24)22-35-31/h7-22H,1-6H3
InChIKeyMMQNSOXTCANGIT-UHFFFAOYSA-N
MW470.66 g/mol
LogP9.23
Rot. Bonds3

About 3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline

3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline (PubChem CID 59615524) has the molecular formula C34H34N2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline.

Molecular Properties

Compound Name3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline
PubChem CID59615524
Molecular FormulaC34H34N2
Molecular Weight470.66 g/mol
Exact Mass470.27
IUPAC Name3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C34H34N2/c1-33(2,3)28-16-26(17-29(21-28)34(4,5)6)27-19-30(23-12-8-7-9-13-23)36-32(20-27)31-18-24-14-10-11-15-25(24)22-35-31/h7-22H,1-6H3
InChIKeyMMQNSOXTCANGIT-UHFFFAOYSA-N
XLogP9.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline?
The IUPAC name of 3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline (CID 59615524) is 3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline.
What is the SMILES notation for 3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline?
The canonical SMILES for 3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline is CC(C)(C)c1cc(-c2cc(-c3ccccc3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline?
The InChIKey is MMQNSOXTCANGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2/c1-33(2,3)28-16-26(17-29(21-28)34(4,5)6)27-19-30(23-12-8-7-9-13-23)36-32(20-27)31-18-24-14-10-11-15-25(24)22-35-31/h7-22H,1-6H3.
What are the key properties of 3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline?
3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline has a molecular weight of 470.66 g/mol, XLogP of 9.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline is sourced from PubChem (CID 59615524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).